[(3R,5R,6R,8S,9R,10R,13S,14R,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

C29H48ClNO4 — CID 125030702

IUPAC[(3R,5R,6R,8S,9R,10R,13S,14R,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3C[C@@H]([N+](=O)[O-])[C@@]2(Cl)C1
InChIInChI=1S/C29H48ClNO4/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(31(33)34)29(30)17-21(35-20(4)32)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-26H,7-17H2,1-6H3/t19-,21-,22+,23-,24-,25-,26-,27+,28-,29+/m1/s1
InChIKeyIEVVBUBYACFXQB-UFBPEPPPSA-N
MW510.16 g/mol
LogP7.66
Rot. Bonds7

About [(3R,5R,6R,8S,9R,10R,13S,14R,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3R,5R,6R,8S,9R,10R,13S,14R,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 125030702) has the molecular formula C29H48ClNO4 and a molecular weight of 510.16 g/mol. Its IUPAC name is [(3R,5R,6R,8S,9R,10R,13S,14R,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5R,6R,8S,9R,10R,13S,14R,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID125030702
Molecular FormulaC29H48ClNO4
Molecular Weight510.16 g/mol
Exact Mass509.33
IUPAC Name[(3R,5R,6R,8S,9R,10R,13S,14R,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3C[C@@H]([N+](=O)[O-])[C@@]2(Cl)C1
InChIInChI=1S/C29H48ClNO4/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(31(33)34)29(30)17-21(35-20(4)32)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-26H,7-17H2,1-6H3/t19-,21-,22+,23-,24-,25-,26-,27+,28-,29+/m1/s1
InChIKeyIEVVBUBYACFXQB-UFBPEPPPSA-N
XLogP7.66
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.16
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3R,5R,6R,8S,9R,10R,13S,14R,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

(3R,5R,6S,8S,9S,10R,13R,14S,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 99600469
[(3R,5R,6R,8R,9S,10R,13S,14S,17R)-5-hydroxy-6-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125030949
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-fluoro-10,13-dimethyl-17-(6-methylheptan-2-yl)-6-nitramido-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 134984956
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-propoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 54577898
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-acetyloxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-6-nitramido-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 134984963
[(5R,10R,13R)-5-bromo-6-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 171036735
[2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 541303
[(2R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 54387349
[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10160744
[(1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10939191
[(3R,5R,6S,8R,9R,10R,13S,14R,17R)-5-bromo-6-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125031686
[(1R,2R,5R,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125032120

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,6R,8S,9R,10R,13S,14R,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5R,6R,8S,9R,10R,13S,14R,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 125030702) is [(3R,5R,6R,8S,9R,10R,13S,14R,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5R,6R,8S,9R,10R,13S,14R,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5R,6R,8S,9R,10R,13S,14R,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3C[C@@H]([N+](=O)[O-])[C@@]2(Cl)C1.
What is the InChIKey of [(3R,5R,6R,8S,9R,10R,13S,14R,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is IEVVBUBYACFXQB-UFBPEPPPSA-N. The full InChI is InChI=1S/C29H48ClNO4/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(31(33)34)29(30)17-21(35-20(4)32)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-26H,7-17H2,1-6H3/t19-,21-,22+,23-,24-,25-,26-,27+,28-,29+/m1/s1.
What are the key properties of [(3R,5R,6R,8S,9R,10R,13S,14R,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5R,6R,8S,9R,10R,13S,14R,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 510.16 g/mol, XLogP of 7.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,6R,8S,9R,10R,13S,14R,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 125030702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).